Gaussian 09 GINC-KIMIK2022 CBGUSER 000229994 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7436.inp" -scrdir="/scratch/" chk=000229994.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 4 8 6 9 9 5 7 13 6 14 15 16 17 18 19 20 21 22 23 10 11 12 24 25 26 27 28 1.4536 1.4367 1.4611 1.3754 1.2112 1.5348 1.5255 1.1122 1.5247 1.1099 1.1096 1.1028 1.1075 1.0949 1.0982 1.0954 1.0936 1.0973 1.0937 1.4975 1.489 1.3351 1.1007 1.1037 1.0971 1.0814 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 6 1 1 1 5 5 7 4 4 4 6 6 14 2 2 2 5 5 16 4 4 4 18 18 19 1 1 1 21 21 22 2 2 3 9 9 11 10 10 10 24 24 25 10 10 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 9 5 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 10 10 11 12 12 24 25 26 25 26 26 27 28 28 114.9347 117.9281 102.7419 110.3247 108.591 112.1002 111.5927 111.1334 111.0177 109.8356 110.0444 109.5157 110.0762 106.2367 109.6108 108.7848 101.3099 112.8873 112.3466 111.2254 111.7654 110.8357 111.787 107.0676 107.488 107.6655 110.8567 102.6335 110.582 110.7403 111.241 110.4864 121.5705 110.3715 128.0573 116.561 118.5778 124.8605 111.0612 111.1178 112.6709 106.4833 107.5796 107.6412 123.3205 123.1047 113.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 4 4 4 9 9 9 6 6 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 9 12 12 12 9 9 11 11 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 4 4 4 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 5 7 13 21 22 23 5 16 17 3 10 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 2 16 17 2 16 17 2 16 17 11 12 11 12 24 25 26 24 25 26 27 28 27 28 167.1164 -73.2076 48.8136 -58.0291 -176.3081 65.8333 76.7247 -47.1436 -164.4021 0.0702 -179.6522 -62.9604 58.3077 174.9241 178.604 -60.1279 56.4886 53.2089 174.477 -68.9065 72.0733 -47.2737 -167.3922 -174.082 66.5711 -53.5474 -48.4351 -167.7821 72.0994 174.5543 -64.0148 62.7423 53.0986 174.5294 -58.7134 -63.3487 58.0821 -175.1607 -20.7083 159.6044 159.5921 -20.0952 -68.9202 49.4175 170.3087 110.7451 -130.9172 -10.026 -179.9143 0.454 0.4266 -179.2051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4990 LenP2D= 16686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00309 0.00342 0.00439 0.00576 0.00912 0.01007 0.01213 0.01490 0.02127 0.02927 0.02986 0.03699 0.04453 0.04875 0.04935 0.05195 0.05515 0.05679 0.05746 0.06363 0.07225 0.07394 0.07586 0.08264 0.09941 0.10528 0.11552 0.12100 0.13789 0.14928 0.15948 0.15999 0.16000 0.16000 0.16001 0.16011 0.16026 0.16074 0.16226 0.16451 0.17381 0.19808 0.21927 0.23300 0.24825 0.25004 0.25030 0.25093 0.25671 0.27568 0.29917 0.30192 0.30731 0.32357 0.32653 0.32687 0.32876 0.33094 0.33259 0.33506 0.33599 0.33856 0.33964 0.34034 0.34070 0.34252 0.34328 0.34422 0.35004 0.35524 0.36618 0.37183 0.39483 0.41576 0.51104 0.57669 0.89694 RFO step: Lambda=-1.23725980D-07. 1 2 3 0.00186537 0.00000175 0.00000000 0.00000108 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.79798 2.76150 2.82133 2.64456 2.37685 2.90828 2.91040 2.10970 2.90109 2.08995 2.08860 2.08913 2.07668 2.08746 2.08768 2.08900 2.10077 2.08218 2.09627 2.83985 2.86180 2.57325 2.08753 2.08758 2.08488 2.07000 2.07020 1.99073 2.02979 1.84088 1.95480 1.89133 1.95682 1.90850 1.90933 1.94779 1.90093 1.89967 1.91269 1.91126 1.89058 1.93075 1.89498 1.82578 1.93596 1.94106 1.93195 1.95125 1.92331 1.92528 1.89142 1.87762 1.89332 1.94433 1.85006 1.96131 1.90716 1.89870 1.90094 2.14498 1.93608 2.20210 2.07450 2.04499 2.16370 1.93671 1.93720 1.93333 1.85539 1.89969 1.89934 2.11918 2.10264 2.06136 2.91307 -1.23691 0.87087 -0.93610 -3.00889 1.19970 1.47857 -0.64965 -2.71293 0.01109 -3.13684 -1.03389 1.08007 3.13797 3.11740 -1.05182 1.00607 0.99664 3.11060 -1.11469 1.09296 -1.01163 -3.10173 -3.12465 1.05396 -1.03615 -1.00436 -3.10894 1.08414 3.13230 -1.04693 1.11126 1.02519 3.12914 -0.99585 -1.04633 1.05763 -3.06736 0.01303 -3.12890 -3.13516 0.00611 -1.03752 1.02153 3.13354 2.10443 -2.11971 -0.00770 3.14103 0.00049 -0.00091 -3.14145 0.00009 -0.00001 0.00001 0.00001 0.00014 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00011 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00019 0.00003 0.00002 0.00017 0.00024 0.00006 0.00012 0.00002 0.00004 0.00000 -0.00007 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00010 0.00008 0.00009 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00023 -0.00011 0.00014 -0.00007 -0.00009 0.00002 0.00002 -0.00001 -0.00022 0.00002 -0.00009 0.00001 0.00012 0.00017 0.00010 -0.00012 0.00015 -0.00001 -0.00008 -0.00003 0.00002 -0.00007 -0.00019 0.00012 0.00008 0.00005 0.00004 0.00000 0.00004 0.00001 -0.00011 0.00001 -0.00008 0.00006 0.00002 0.00007 -0.00011 0.00003 -0.00011 -0.00004 -0.00015 0.00008 0.00003 0.00020 -0.00014 -0.00016 0.00030 -0.00035 -0.00028 -0.00041 -0.00025 -0.00029 -0.00034 -0.00044 -0.00042 -0.00040 0.00002 -0.00019 0.00014 0.00002 0.00019 0.00013 0.00001 0.00018 0.00012 0.00000 0.00017 0.00063 0.00051 0.00061 0.00077 0.00065 0.00075 0.00080 0.00068 0.00078 -0.00050 -0.00058 -0.00069 -0.00038 -0.00047 -0.00058 -0.00067 -0.00076 -0.00087 -0.00228 -0.00234 -0.00251 -0.00257 0.00173 0.00174 0.00187 0.00179 0.00180 0.00193 0.00008 0.00017 0.00002 0.00010 0.00012 -0.00004 -0.00002 -0.00008 -0.00001 -0.00005 -0.00006 -0.00005 -0.00008 -0.00003 0.00003 0.00001 -0.00004 -0.00005 -0.00003 0.00002 -0.00007 0.00002 -0.00006 -0.00023 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00007 -0.00001 0.00013 0.00005 -0.00009 0.00008 0.00010 -0.00011 -0.00010 0.00012 0.00003 0.00008 0.00004 -0.00004 -0.00011 0.00000 0.00000 0.00017 -0.00024 0.00002 -0.00012 0.00016 0.00001 -0.00011 0.00007 0.00005 0.00001 -0.00003 -0.00008 0.00002 -0.00005 0.00001 0.00008 0.00002 -0.00011 0.00003 0.00008 -0.00008 0.00018 -0.00010 -0.00004 0.00004 0.00005 0.00000 0.00002 -0.00007 -0.00009 -0.00011 0.00020 0.00004 -0.00011 0.00016 -0.00067 -0.00065 -0.00066 0.00070 0.00056 0.00043 0.00001 0.00034 0.00030 0.00032 0.00039 0.00032 0.00034 0.00041 0.00032 0.00034 0.00041 0.00082 0.00082 0.00089 0.00068 0.00069 0.00075 0.00056 0.00057 0.00063 -0.00082 -0.00060 -0.00046 -0.00091 -0.00069 -0.00055 -0.00083 -0.00060 -0.00046 -0.00003 -0.00038 0.00032 -0.00003 0.00113 0.00113 0.00109 0.00150 0.00150 0.00147 0.00017 0.00006 -0.00020 -0.00031 0.00031 -0.00001 0.00001 0.00008 0.00022 0.00001 0.00007 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00009 -0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00033 0.00006 0.00008 -0.00003 -0.00002 -0.00003 -0.00007 -0.00005 -0.00010 -0.00006 0.00005 0.00001 0.00001 -0.00009 -0.00008 0.00011 -0.00019 0.00010 -0.00005 -0.00003 0.00001 0.00018 0.00010 0.00005 -0.00009 0.00002 -0.00020 0.00012 0.00003 -0.00017 -0.00012 0.00017 0.00009 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00019 0.00009 0.00010 -0.00001 0.00007 -0.00007 -0.00015 0.00000 -0.00010 0.00008 0.00004 0.00013 -0.00023 -0.00027 0.00050 -0.00031 -0.00039 -0.00025 -0.00092 -0.00094 -0.00100 0.00026 0.00015 0.00003 0.00003 0.00015 0.00044 0.00034 0.00058 0.00045 0.00036 0.00060 0.00043 0.00034 0.00058 0.00145 0.00133 0.00150 0.00145 0.00134 0.00150 0.00136 0.00125 0.00141 -0.00132 -0.00118 -0.00115 -0.00130 -0.00116 -0.00113 -0.00150 -0.00136 -0.00133 -0.00231 -0.00272 -0.00219 -0.00259 0.00285 0.00286 0.00296 0.00329 0.00330 0.00340 0.00025 0.00023 -0.00017 -0.00020 2.79829 2.76149 2.82134 2.64464 2.37707 2.90829 2.91047 2.10966 2.90106 2.08993 2.08857 2.08913 2.07667 2.08736 2.08763 2.08900 2.10075 2.08218 2.09623 2.83952 2.86186 2.57333 2.08750 2.08755 2.08485 2.06993 2.07016 1.99064 2.02973 1.84093 1.95481 1.89133 1.95673 1.90842 1.90943 1.94759 1.90103 1.89961 1.91266 1.91127 1.89075 1.93085 1.89502 1.82569 1.93598 1.94086 1.93207 1.95128 1.92314 1.92515 1.89159 1.87771 1.89334 1.94429 1.85009 1.96130 1.90718 1.89868 1.90098 2.14479 1.93617 2.20220 2.07449 2.04506 2.16363 1.93656 1.93720 1.93323 1.85547 1.89974 1.89947 2.11896 2.10237 2.06186 2.91276 -1.23730 0.87062 -0.93702 -3.00984 1.19870 1.47883 -0.64950 -2.71290 0.01112 -3.13669 -1.03345 1.08042 3.13855 3.11785 -1.05147 1.00666 0.99707 3.11094 -1.11411 1.09440 -1.01030 -3.10023 -3.12319 1.05529 -1.03465 -1.00300 -3.10770 1.08555 3.13098 -1.04811 1.11011 1.02389 3.12798 -0.99698 -1.04783 1.05627 -3.06870 0.01071 -3.13161 -3.13734 0.00352 -1.03466 1.02439 3.13650 2.10772 -2.11641 -0.00430 3.14129 0.00072 -0.00108 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000022 0.007824 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.797519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 4 8 6 9 9 5 7 13 6 14 15 16 17 18 19 20 21 22 23 10 11 12 24 25 26 27 28 1.4806 1.4613 1.493 1.3994 1.2578 1.539 1.5401 1.1164 1.5352 1.106 1.1052 1.1055 1.0989 1.1046 1.1048 1.1055 1.1117 1.1018 1.1093 1.5028 1.5144 1.3617 1.1047 1.1047 1.1033 1.0954 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 6 1 1 1 5 5 7 4 4 4 6 6 14 2 2 2 5 5 16 4 4 4 18 18 19 1 1 1 21 21 22 2 2 3 9 9 11 10 10 10 24 24 25 10 10 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 9 5 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 10 10 11 12 12 24 25 26 25 26 26 27 28 28 114.0606 116.2987 105.4746 112.0016 108.3651 112.1178 109.349 109.3963 111.5999 108.9153 108.8428 109.589 109.5069 108.3221 110.624 108.5742 104.6097 110.9226 111.2145 110.6925 111.7982 110.1977 110.3102 108.3704 107.58 108.4794 111.4019 106.0008 112.3748 109.2719 108.7878 108.916 122.8983 110.9295 126.1711 118.8601 117.169 123.9708 110.9653 110.9932 110.7715 106.3058 108.8444 108.8244 121.4203 120.4725 118.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 4 4 4 9 9 9 6 6 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 9 12 12 12 9 9 11 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 5 7 13 21 22 23 5 16 17 3 10 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 2 16 17 2 16 17 2 16 17 11 12 11 12 24 25 26 24 25 26 27 28 27 166.9066 -70.8699 49.897 -53.6347 -172.3969 68.7378 84.7156 -37.222 -155.4392 0.6352 -179.7277 -59.2376 61.8836 179.7922 178.6137 -60.2651 57.6435 57.1031 178.2243 -63.8671 62.6218 -57.962 -177.7162 -179.029 60.3872 -59.367 -57.5456 -178.1294 62.1164 179.4675 -59.9848 63.6706 58.7391 179.2867 -57.0579 -59.95 60.5976 -175.747 0.7463 -179.2726 -179.6312 0.35 -59.4453 58.5292 179.5387 120.575 -121.4506 -0.441 179.968 0.0281 -0.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088290 0.000000 5.241366 2.258988 0.000000 1.453555 3.801963 4.339832 0.000000 2.335076 2.440263 3.112481 1.534812 0.000000 2.823470 1.461059 2.706229 2.521726 1.524734 0.000000 2.445458 4.977695 5.251147 1.525478 2.538596 3.885588 0.000000 1.436653 5.394016 6.444607 2.436709 3.672821 4.046156 3.061052 0.000000 5.130703 1.375382 1.211209 4.511652 3.096231 2.430788 5.523192 6.428216 0.000000 6.368478 2.359664 2.438365 5.872135 4.384756 3.731326 6.808765 7.711443 1.497473 0.000000 6.620158 2.684067 3.678599 6.443688 5.000203 4.125080 7.494626 7.930394 2.540410 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85943 0.94058 0.90549 1.08029 1.29141 1.06137 0.26818 0.44494 0.30084 1.13232 0.85934 0.94593 0.88641 1.01816 1.23225 1.19616 0.19122 0.45191 0.34765 1.13243 0.85924 0.97168 0.83189 1.27811 1.03822 1.10009 0.40793 0.35218 0.24413 1.17446 0.81408 0.74617 0.53132 0.87638 0.93095 0.73522 0.03127 0.13194 -0.01465 1.17426 0.81415 0.72757 0.62045 0.86618 0.89168 0.92284 0.07658 0.13277 0.18996 1.17441 0.81411 0.75054 0.61549 0.69739 0.91496 0.97640 0.02517 0.13156 0.20616 1.17420 0.81429 0.72742 0.68021 0.91418 0.90009 0.91861 0.20565 0.18138 0.22349 1.17432 0.81430 0.75191 0.64977 0.77631 0.91282 0.96601 0.08442 0.16166 0.21735 1.17454 0.81389 0.80649 0.23441 0.88628 0.77315 0.82850 0.09013 0.15570 0.09439 1.17441 0.81401 0.76449 0.33914 0.87139 0.79194 0.92755 -0.02741 0.16840 -0.19579 1.17416 0.81429 0.72460 0.72407 0.94278 0.93071 0.87498 0.22036 0.23654 0.14295 1.17440 0.81414 0.75573 0.62465 0.91002 0.76506 0.95736 0.21366 0.24327 0.21417 0.51699 0.29609 0.50751 0.26981 0.50869 0.25257 0.51319 0.27289 0.51070 0.23483 0.51599 0.26641 0.50956 0.25555 0.51194 0.26150 0.51944 0.28088 0.51595 0.25209 0.52041 0.26934 0.50907 0.25484 0.50479 0.23902 0.51279 0.26785 0.51928 0.24769 0.51397 0.23452 1.4642 0.0458 0.5989 1.5826 -57.9274 -72.5075 -76.0427 -5.7197 -4.6351 -3.3951 10.8985 -3.6816 -7.2168 -5.7197 -4.6351 -3.3951 -23.9632 -44.7556 19.6368 -8.4941 -9.5902 7.2168 -8.8238 -9.8034 5.4793 1.0173 -3412.2248 -274.2818 -523.1082 -36.7122 32.5554 83.7293 50.8843 21.4860 34.1564 -673.8751 -699.4594 -134.7207 -10.2900 0.0010 9.6967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225968 0.000000 5.348971 2.335061 0.000000 1.480627 3.860444 4.432915 0.000000 2.403481 2.490074 3.312230 1.538997 0.000000 2.869838 1.492985 2.758590 2.542601 1.535192 0.000000 2.504557 5.044482 5.424366 1.540119 2.554471 3.917781 0.000000 1.461321 5.554905 6.475900 2.468194 3.744472 4.123363 3.100191 0.000000 5.261059 1.399441 1.257773 4.581111 3.216952 2.457398 5.639310 6.530802 0.000000 6.555601 2.391505 2.464040 5.954173 4.495932 3.777195 6.925195 7.884788 1.502784 0.000000 6.799167 2.733772 3.786868 6.464512 4.972424 4.221808 7.440728 8.179799 2.597830 1.514401 0.000000 7.682216 3.637411 2.873606 6.925380 5.517459 4.895486 7.806466 8.970787 2.445690 1.361706 2.540121 0.000000 2.116654 4.150791 4.254301 1.116403 2.180225 2.763068 2.181821 2.641521 4.661266 6.131223 6.834679 6.982781 0.000000 2.641876 2.727822 4.019241 2.166831 1.105953 2.172193 2.790519 4.070574 3.636606 4.660722 4.840125 5.774231 3.090029 0.000000 3.371086 2.735953 2.804041 2.165362 1.105238 2.170606 2.768057 4.592858 2.968858 4.226939 4.955330 5.040925 2.523319 1.792538 0.000000 3.279340 2.121949 2.440269 2.805029 2.188868 1.105520 4.229869 4.269489 2.579788 4.022508 4.744334 4.945780 2.563380 3.097940 2.526057 0.000000 2.561465 2.065023 3.760059 2.836133 2.187563 1.098931 4.266493 3.750869 3.293128 4.431301 4.567417 5.652294 3.165257 2.506197 3.092305 1.813393 0.000000 2.813645 5.988152 6.304066 2.203560 3.522587 4.739414 1.104634 2.851929 6.600052 7.938808 8.472775 8.809402 2.527657 3.807907 3.782866 4.922080 4.973004 0.000000 2.753400 5.199064 5.907812 2.183422 2.811019 4.239411 1.104752 3.494099 5.918539 7.064135 7.386511 8.018251 3.101774 2.592574 3.127884 4.791438 4.470878 1.791619 0.000000 3.456381 5.185221 5.141382 2.185382 2.804929 4.221607 1.105451 4.090612 5.515238 6.767677 7.444496 7.489937 2.535282 3.150787 2.561468 4.423869 4.806316 1.783224 1.793511 0.000000 2.134687 5.715451 6.304858 2.709936 4.022626 4.228209 3.474928 1.111679 6.535896 7.963644 8.421653 8.956261 2.398634 4.602619 4.737553 4.080205 3.980322 3.147471 4.138505 4.284626 0.000000 2.058444 5.930434 7.115985 3.376261 4.437075 4.577856 4.084924 1.101842 7.034243 8.312664 8.449229 9.472638 3.608995 4.629587 5.396952 4.792473 3.954782 3.869502 4.303888 5.116573 1.805116 0.000000 2.144793 6.332092 7.161455 2.839126 4.248154 4.928766 2.881729 1.109296 7.263866 8.614811 8.923497 9.672722 3.105571 4.464817 4.984015 5.122502 4.662691 2.316353 3.187210 3.891296 1.805739 1.799185 0.000000 6.600344 2.686786 4.096437 6.477169 5.083333 4.075701 7.607826 7.913696 2.891232 2.170453 1.104674 3.264392 6.815522 4.989033 5.271564 4.574953 4.190636 8.580472 7.580574 7.748814 8.142303 8.058942 8.745114 0.000000 6.359171 2.685785 4.088988 6.054686 4.549461 4.068420 6.893002 7.789379 2.885236 2.170821 1.104698 3.269395 6.587649 4.196845 4.588174 4.802611 4.369751 7.948465 6.698449 6.935732 8.159769 8.062014 8.445794 1.768025 0.000000 7.890757 3.828415 4.618646 7.536723 6.028723 5.319527 8.458911 9.278184 3.526171 2.166954 1.103273 2.668352 7.906094 5.856131 5.939468 5.803858 5.661886 9.508409 8.369848 8.410530 9.524391 9.536282 10.011259 1.795781 1.795576 0.000000 8.660119 4.535803 3.968990 7.945099 6.498950 5.880368 8.793187 9.977932 3.466948 2.146936 2.797449 1.095399 8.050495 6.653846 6.038037 5.990384 6.567339 9.818577 8.936953 8.471038 10.001205 10.442273 10.680249 3.565500 3.574177 2.466183 0.000000 7.756857 4.001797 2.541426 6.855894 5.567095 5.026434 7.691064 8.965253 2.632923 2.137144 3.532313 1.095504 6.766719 5.993342 4.948109 4.874433 5.903026 8.643046 8.030337 7.266779 8.838870 9.556976 9.638140 4.180345 4.184229 3.760147 1.879026 0.000000 2.2340338 0.3303830 0.3152278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4968 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.151927623649 -577.254553013699 -0.102625390050 -577.333244815673 -0.078691801974 -576.806327092627 0.526917723046 -577.399308498451 -0.592981405825 -577.442003714516 -0.042695216065 -577.449561782874 -0.007558068357 -577.449848490234 -0.000286707360 -577.449862503448 -0.000014013214 -577.449864118857 -0.000001615408 -577.449912056168 -0.000047937312 -577.449912154665 -0.000000098497 -577.449912192542 -0.000000037877 -577.449912247069 -0.000000054527 -577.449912258018 -0.000000010949 -577.449912258645 -0.000000000628 -577.449912258678 -0.000000000033 -577.449912258681 -0.000000000003 -577.449912259 18 5.753096736701e+02 -2.787848285255e+03 9.159217514978e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76043098e-01 1.80086051e-02 2.35624049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007891974 0.002213447 0.010448685 -0.007246053 0.005135178 0.020432448 0.010159769 -0.022700051 -0.066507559 -0.007450788 0.009267194 0.001665868 -0.000770921 0.001709343 -0.011181940 0.003021634 -0.000506601 0.010796427 0.003892320 0.001702367 -0.005074815 -0.002615960 0.005751680 0.010604250 -0.016522835 0.018540956 0.043303057 0.014115727 -0.006738531 0.007884001 -0.001587176 0.004855497 0.015904247 -0.014638948 0.006727784 -0.019976191 -0.002434235 -0.000787680 -0.003565142 0.003348044 -0.003350100 0.001053701 0.001359547 -0.003245703 0.001911426 0.002622107 -0.001422321 -0.002305111 0.005363164 -0.001578316 -0.007682717 0.006372195 -0.002565461 -0.002171126 -0.002250576 0.003031283 0.003888419 -0.003079230 -0.000286781 -0.005789109 0.003625646 -0.010585491 -0.003462321 0.007763831 -0.003825096 0.002361722 0.010860081 0.000778832 -0.002823084 0.000734067 -0.003707096 0.001390702 0.000114682 -0.001006878 -0.000440028 -0.004900022 0.001766698 -0.001456043 -0.008433033 0.003472410 0.007261124 0.006468937 -0.002646565 -0.006470891 0.066507559 0.011417878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.462363683999 -577.462412413828 -0.000048729829 -577.462481718829 -0.000069305001 -577.462480873535 0.000000845295 -577.462481928570 -0.000001055035 -577.462481931247 -0.000000002676 -577.462481944822 -0.000000013575 -577.462481948234 -0.000000003412 -577.462481948306 -0.000000000071 -577.462481948306 -0.000000000001 -577.462481948 10 5.746383555462e+02 -2.763966213169e+03 9.044041617810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799059 -18.759677 -18.751315 -10.021168 -9.954192 -9.944308 -9.935867 -9.928951 -9.905628 -9.896424 -9.892301 -9.888954 -0.998329 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1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85939 0.94305 0.91969 1.07377 1.25796 1.07542 0.27861 0.41943 0.33732 1.13240 0.85927 0.94981 0.90633 1.00702 1.23333 1.17304 0.20545 0.45725 0.34486 1.13252 0.85917 0.97452 0.85497 1.27340 1.03573 1.06860 0.42716 0.36585 0.26365 1.17450 0.81408 0.74449 0.54215 0.86264 0.91115 0.75011 0.02080 0.11188 0.01648 1.17427 0.81416 0.72840 0.61719 0.86309 0.88811 0.92600 0.07487 0.13162 0.18732 1.17443 0.81411 0.74870 0.62664 0.68486 0.91202 0.98109 0.02155 0.12824 0.21085 1.17424 0.81431 0.72606 0.68900 0.90827 0.89083 0.91575 0.20087 0.17357 0.22262 1.17437 0.81434 0.74812 0.66201 0.77829 0.88610 0.96530 0.09341 0.16052 0.22382 1.17464 0.81391 0.80658 0.26369 0.87614 0.75560 0.81034 0.09729 0.15946 0.08449 1.17446 0.81404 0.76436 0.36358 0.87726 0.78007 0.90569 -0.04110 0.15906 -0.14122 1.17420 0.81431 0.72493 0.72473 0.93419 0.92297 0.87312 0.21305 0.22134 0.15236 1.17446 0.81417 0.75780 0.63779 0.92439 0.74589 0.93079 0.19633 0.25626 0.19805 0.51506 0.30406 0.50986 0.27028 0.51027 0.25903 0.51040 0.27182 0.51312 0.22729 0.51158 0.27092 0.50786 0.26432 0.50801 0.27228 0.51212 0.29011 0.51380 0.25299 0.51390 0.27952 0.50624 0.25175 0.50642 0.25344 0.51037 0.27684 0.51299 0.25911 0.50742 0.23838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.297051 -0.268748 -0.255558 0.051719 -0.405024 -0.302496 -0.715530 -0.506288 0.157857 0.343797 -0.755196 -0.635916 0.180883 0.219864 0.230696 0.217780 0.259588 0.217506 0.227820 0.219707 0.197765 0.233210 0.206576 0.242007 0.240140 0.212791 0.227900 0.254201 0.00000 5.30755038e-01 1.57538254e-01 1.44224187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3490 0.4004 0.3666 1.4542 -56.4947 -72.5440 -77.1683 -5.5908 -5.2899 -2.1093 12.2410 -3.8084 -8.4326 -5.5908 -5.2899 -2.1093 -27.3892 -37.6439 15.7172 -2.9327 -14.6100 -0.6151 -10.0065 -11.0792 7.0080 -4.0342 -3491.3982 -323.5371 -474.3800 -47.2923 17.4145 78.6378 29.7928 -5.8612 10.3426 -719.9662 -731.1893 -132.6258 -4.4602 -5.5991 15.8455 0 -577.4624819 8.888E-9 4.549E-5 9.1008548,-2.8314152,-6.2694396,-4.1566406,-3.9329188,-1.5682429 C01 [X(C9H16O3)] 0.530755 0.1575383 0.1442242 @ 0.000026631 -0.000043464 0.000076343 0.000029377 0.000009583 0.000000458 0.000061090 -0.000056275 -0.000119866 -0.000014721 0.000001651 -0.000077171 -0.000005289 0.000040180 0.000006257 0.000017533 -0.000032136 -0.000018499 0.000057775 0.000026011 -0.000008107 0.000018145 0.000003802 -0.000008440 -0.000186973 0.000081566 0.000174861 0.000123107 -0.000068668 -0.000040264 -0.000002893 0.000049003 0.000029887 -0.000117353 0.000026349 -0.000077338 -0.000005049 0.000005215 0.000013681 -0.000010964 -0.000007765 -0.000001977 0.000005844 -0.000019180 -0.000006068 -0.000008363 0.000014971 -0.000007460 0.000002768 0.000014792 0.000002141 -0.000035434 0.000002312 -0.000005117 -0.000010518 -0.000020434 -0.000001854 -0.000012285 0.000000801 0.000008784 -0.000004225 0.000010359 0.000010996 -0.000000241 0.000004600 -0.000001189 -0.000019307 -0.000010698 -0.000001236 0.000006647 -0.000004007 -0.000010153 -0.000009825 -0.000007615 -0.000005900 0.000005257 -0.000023377 -0.000002986 0.000043987 0.000004264 0.000038857 0.000045281 -0.000001841 0.000031360 156.09449999999998 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000229994 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25351.inp" -scrdir="/scratch/" chk=000229994-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000057 0.084272 0.030005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.071111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.4612332251 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225968 0.000000 5.348970 2.335061 0.000000 1.480627 3.860445 4.432914 0.000000 2.403481 2.490074 3.312230 1.538997 0.000000 2.869838 1.492984 2.758590 2.542602 1.535193 0.000000 2.504557 5.044482 5.424366 1.540119 2.554471 3.917781 0.000000 1.461321 5.554905 6.475899 2.468194 3.744472 4.123363 3.100191 0.000000 5.261058 1.399441 1.257773 4.581112 3.216952 2.457398 5.639309 6.530801 0.000000 6.555600 2.391505 2.464040 5.954173 4.495932 3.777195 6.925194 7.884787 1.502784 0.000000 6.799167 2.733772 3.786868 6.464512 4.972425 4.221808 7.440727 8.179799 2.597830 1.514401 0.000000 7.682215 3.637411 2.873606 6.925380 5.517459 4.895485 7.806465 8.970787 2.445690 1.361706 2.540120 0.000000 2.116653 4.150791 4.254301 1.116404 2.180225 2.763068 2.181822 2.641521 4.661266 6.131223 6.834680 6.982781 0.000000 2.641876 2.727822 4.019241 2.166831 1.105953 2.172193 2.790518 4.070574 3.636606 4.660723 4.840125 5.774231 3.090029 0.000000 3.371086 2.735953 2.804040 2.165362 1.105239 2.170606 2.768057 4.592858 2.968858 4.226939 4.955330 5.040924 2.523320 1.792538 0.000000 3.279340 2.121949 2.440268 2.805030 2.188868 1.105520 4.229869 4.269490 2.579787 4.022507 4.744334 4.945780 2.563380 3.097940 2.526057 0.000000 2.561464 2.065024 3.760059 2.836134 2.187564 1.098932 4.266493 3.750868 3.293128 4.431301 4.567417 5.652294 3.165257 2.506197 3.092306 1.813393 0.000000 2.813645 5.988152 6.304066 2.203560 3.522587 4.739414 1.104635 2.851929 6.600052 7.938808 8.472775 8.809402 2.527657 3.807907 3.782866 4.922080 4.973004 0.000000 2.753400 5.199063 5.907811 2.183422 2.811018 4.239411 1.104752 3.494099 5.918539 7.064135 7.386511 8.018250 3.101775 2.592574 3.127884 4.791438 4.470877 1.791620 0.000000 3.456380 5.185221 5.141381 2.185381 2.804929 4.221607 1.105451 4.090612 5.515238 6.767676 7.444496 7.489936 2.535282 3.150786 2.561467 4.423869 4.806316 1.783224 1.793512 0.000000 2.134686 5.715451 6.304857 2.709935 4.022626 4.228209 3.474928 1.111679 6.535895 7.963644 8.421653 8.956260 2.398633 4.602618 4.737553 4.080205 3.980321 3.147471 4.138505 4.284625 0.000000 2.058445 5.930434 7.115985 3.376262 4.437075 4.577857 4.084924 1.101842 7.034243 8.312664 8.449230 9.472637 3.608995 4.629587 5.396953 4.792473 3.954782 3.869502 4.303888 5.116573 1.805116 0.000000 2.144794 6.332092 7.161454 2.839126 4.248154 4.928766 2.881730 1.109296 7.263866 8.614811 8.923497 9.672722 3.105571 4.464817 4.984015 5.122502 4.662691 2.316353 3.187210 3.891296 1.805739 1.799185 0.000000 6.600344 2.686787 4.096437 6.477170 5.083334 4.075701 7.607826 7.913696 2.891232 2.170453 1.104675 3.264392 6.815522 4.989033 5.271564 4.574953 4.190636 8.580473 7.580574 7.748814 8.142303 8.058943 8.745115 0.000000 6.359171 2.685785 4.088988 6.054687 4.549461 4.068420 6.893001 7.789379 2.885236 2.170821 1.104698 3.269394 6.587649 4.196845 4.588173 4.802610 4.369751 7.948465 6.698449 6.935732 8.159768 8.062014 8.445794 1.768025 0.000000 7.890757 3.828415 4.618646 7.536723 6.028723 5.319526 8.458910 9.278184 3.526171 2.166954 1.103272 2.668352 7.906094 5.856131 5.939467 5.803857 5.661887 9.508409 8.369847 8.410530 9.524391 9.536283 10.011259 1.795781 1.795576 0.000000 8.660119 4.535803 3.968991 7.945100 6.498950 5.880368 8.793187 9.977933 3.466948 2.146936 2.797449 1.095400 8.050496 6.653847 6.038037 5.990384 6.567340 9.818577 8.936953 8.471038 10.001204 10.442274 10.680250 3.565500 3.574177 2.466183 0.000000 7.756857 4.001797 2.541426 6.855894 5.567095 5.026434 7.691064 8.965254 2.632924 2.137144 3.532313 1.095505 6.766720 5.993342 4.948110 4.874432 5.903027 8.643046 8.030337 7.266779 8.838869 9.556976 9.638141 4.180345 4.184229 3.760147 1.879026 0.000000 C9H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,7,8,5,6,10,4,9,3,1,2/CRV:1.3,7.3,9.3,10.1/rA:28OOO1CCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2340341 0.3303830 0.3152278 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4968 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.173610622955 -577.266180766586 -0.092570143631 -577.297887916663 -0.031707150078 -576.945700741699 0.352187174964 -577.435113023259 -0.489412281559 -577.459130115142 -0.024017091883 -577.462262193175 -0.003132078034 -577.462361809891 -0.000099616716 -577.462384736407 -0.000022926515 -577.462386868412 -0.000002132005 -577.462477163013 -0.000090294601 -577.462477318473 -0.000000155460 -577.462477304243 0.000000014230 -577.462477344444 -0.000000040201 -577.462477349049 -0.000000004605 -577.462477349553 -0.000000000504 -577.462477349559 -0.000000000006 -577.462477349567 -0.000000000008 -577.462477350 18 5.746384690596e+02 -2.763966614864e+03 9.044044352294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.73D+02 8.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 7.96D+01 2.18D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.39D-01 4.81D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 3.71D-05 5.75D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.42D-09 7.66D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.80D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 1.30D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.671 -12.278 101.089 -3.025 -5.530 82.302 207.941 -32.368 187.835 -4.073 -26.601 133.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.600S Thu Jan 4 23:03:07 2018 -18.79906 -18.75966 -18.75131 -10.02117 -9.95418 -9.94431 -9.93586 -9.92895 -9.90562 -9.89642 -9.89230 -9.88895 -0.99833 -0.92752 -0.92042 -0.74003 -0.72219 -0.66682 -0.62544 -0.62034 -0.59711 -0.54264 -0.51827 -0.47893 -0.44830 -0.43664 -0.42241 -0.41102 -0.39795 -0.39165 -0.38800 -0.37568 -0.36816 -0.35693 -0.35229 -0.34391 -0.33781 -0.33177 -0.32373 -0.30805 -0.30638 -0.28705 -0.26144 -0.24752 -0.23444 -0.22227 -0.20386 -0.08128 0.02975 0.04497 0.06587 0.08520 0.09973 0.10394 0.11200 0.11891 0.12526 0.13571 0.13728 0.14135 0.14658 0.15446 0.16513 0.17175 0.17367 0.17844 0.17988 0.18993 0.19966 0.20601 0.21290 0.22438 0.23162 0.23539 0.24191 0.25257 0.26282 0.26668 0.28179 0.28440 0.29874 0.30756 0.31794 0.32282 0.33783 0.34451 0.35108 0.36528 0.37668 0.38729 0.39759 0.41321 0.42576 0.43493 0.44473 0.46829 0.47662 0.48277 0.51383 0.55892 0.56793 0.57360 0.59832 0.63499 0.72782 0.73706 0.76843 0.81226 0.81760 0.82807 0.86067 0.87281 0.88471 0.88846 0.91534 0.94167 0.95287 0.98294 0.99410 1.00877 1.03780 1.04801 1.05313 1.07691 1.08485 1.09115 1.11811 1.12685 1.15424 1.16221 1.20652 1.22224 1.22822 1.28891 1.29632 1.35896 1.40600 1.68725 1.70880 1.76783 22.32351 22.46981 22.52426 22.54802 22.57475 22.62746 22.63295 22.66202 22.68929 41.52325 41.52957 41.56178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.297154 -0.268648 -0.255507 0.051924 -0.405002 -0.302539 -0.715463 -0.506338 0.157764 0.343727 -0.755129 -0.635898 0.180843 0.219855 0.230672 0.217810 0.259560 0.217468 0.227801 0.219689 0.197771 0.233225 0.206582 0.241994 0.240125 0.212772 0.227905 0.254190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.297154 -0.268648 -0.255507 0.232767 0.045525 0.174831 -0.050506 0.131240 0.157764 0.343727 -0.060237 -0.153803 0.00000 5.24710667e-01 -1.01426766e-01 2.04288329e-01 1.46670828e+02 -1.22782724e+01 1.01089393e+02 -3.02484320e+00 -5.52961375e+00 8.23015173e+01 -12.7885 -7.1114 -0.0009 -0.0006 0.0006 4.5932 25.6797 35.9424 47.8793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4105 35.4442 47.8023 66.9799 74.7883 98.8896 157.5862 169.9781 180.5018 198.0909 223.0125 253.3337 290.2277 347.2588 362.9291 378.3946 410.4841 449.5803 481.2818 534.7254 588.6365 636.0840 740.6753 761.9036 785.1362 818.2514 906.9227 914.9688 954.1204 961.8773 987.7038 1009.8229 1019.7722 1053.1198 1053.8249 1093.4037 1109.0655 1114.9491 1116.8863 1140.3887 1167.5677 1225.7615 1277.2017 1287.4266 1291.8582 1329.1405 1345.1841 1372.5877 1380.8243 1397.1455 1415.3486 1435.5766 1449.4298 1455.0972 1455.9206 1461.1513 1465.3100 1471.8250 1477.4430 1480.3107 1606.2538 1654.5997 2910.0296 2929.7223 2984.3822 2990.4751 3006.7846 3007.8201 3024.8623 3069.7885 3074.9280 3080.1574 3088.9507 3097.1093 3097.1322 3103.1771 3132.6678 3214.8593 3.6239 3.3861 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